Crystallography Open Database

Information card for entry 7218535

Preview

Coordinates	7218535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 N O6
Calculated formula	C29 H31 N O6
SMILES	N1(C(=O)[C@H]([C@@H](C2=C1CC(CC2=O)(C)C)c1c(OC)c(OC)ccc1)C(=O)/C=C(O)/C)c1ccccc1.N1(C(=O)[C@@H]([C@H](C2=C1CC(CC2=O)(C)C)c1c(OC)c(OC)ccc1)C(=O)/C=C(O)/C)c1ccccc1
Title of publication	Highly diastereoselective synthesis of quinoline-2,5-diones and pyrazolo[3,4-b]pyridin-6(7H)-ones under microwave irradiation
Authors of publication	Jiang, Bo; Liang, Yan-Bo; Kong, Li-Fang; Tu, Xing-Jun; Hao, Wen-Juan; Ye, Qin; Tu, Shu-Jiang
Journal of publication	RSC Adv.
Year of publication	2014
a	12.1344 ± 0.0012 Å
b	9.9005 ± 0.0008 Å
c	22.4676 ± 0.0018 Å
α	90°
β	102.166 ± 0.001°
γ	90°
Cell volume	2638.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1368
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180516 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218535.cif
125540	2014-10-18	cif/ Adding structures of 7218535 via cif-deposit CGI script.	7218535.cif